Active Role of Phosphorus in the Hydrogen Evolving Activity of Nickel Phosphide (0001) Surfaces

Optimizing catalysts for the hydrogen evolution reaction (HER) is a critical step toward the efficient production of H2(g) fuel from water. It has been demonstrated experimentally that transition-metal phosphides, specifically nickel phosphides Ni2P and Ni5P4, efficiently catalyze the HER at a small fraction of the cost of archetypal Pt-based electrocatalysts. However, the HER mechanism on nickel phosphides remains unclear. We explore, through density functional theory with thermodynamics, the aqueous reconstructions of Ni2P(0001) and Ni5P4(0001)/(0001), and we find that the surface P content on Ni2P(0001) depends on the applied potential, which has not been considered previously. At −0.21 V ≥ U ≥ −0.36 V versus the standard hydrogen electrode and pH = 0, a PHx-enriched Ni3P2 termination of Ni2P(0001) is found to be most stable, consistent with its P-rich ultrahigh-vacuum reconstructions. Above and below this potential range, the stoichiometric Ni3P2 surface is instead passivated by H at the Ni3-hollow s...

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